1-amino-3-ethylpentane-1,4-diol

C7H17NO2 — CID 57220298

IUPAC1-amino-3-ethylpentane-1,4-diol
SMILESCCC(CC(N)O)C(C)O
InChIInChI=1S/C7H17NO2/c1-3-6(5(2)9)4-7(8)10/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyXFTUQLBTOGKBNR-UHFFFAOYSA-N
MW147.22 g/mol
LogP0.06
Rot. Bonds4

About 1-amino-3-ethylpentane-1,4-diol

1-amino-3-ethylpentane-1,4-diol (PubChem CID 57220298) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is 1-amino-3-ethylpentane-1,4-diol.

Molecular Properties

Compound Name1-amino-3-ethylpentane-1,4-diol
PubChem CID57220298
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Name1-amino-3-ethylpentane-1,4-diol
SMILESCCC(CC(N)O)C(C)O
InChIInChI=1S/C7H17NO2/c1-3-6(5(2)9)4-7(8)10/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyXFTUQLBTOGKBNR-UHFFFAOYSA-N
XLogP0.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(aminomethyl)pentan-2-ol
CID 141325021
(3S)-1-amino-3-methylpentan-1-ol
CID 89066496
(2S,3S)-2-ethylbutane-1,3-diol
CID 87152899
1-amino-3-(1-hydroxyethyl)pentane-1,4-diol
CID 57137597
(2R,3R)-2-ethylbutane-1,3-diol
CID 130733536
5-ethylheptane-2,4-diol
CID 87867419
1-aminopropan-1-ol;hydrochloride
CID 18547293
5-(aminomethyl)-2-methylheptan-4-ol
CID 65187754
3-amino-5-ethyl-2-methylheptan-4-ol
CID 115347574
1-amino-3-ethylbutane-1,4-diol
CID 22444229
1-cyclopentyl-4-ethylhexane-2,5-diol
CID 103160935
3-aminohexane-2,4-diol
CID 144515569

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-ethylpentane-1,4-diol?
The IUPAC name of 1-amino-3-ethylpentane-1,4-diol (CID 57220298) is 1-amino-3-ethylpentane-1,4-diol.
What is the SMILES notation for 1-amino-3-ethylpentane-1,4-diol?
The canonical SMILES for 1-amino-3-ethylpentane-1,4-diol is CCC(CC(N)O)C(C)O.
What is the InChIKey of 1-amino-3-ethylpentane-1,4-diol?
The InChIKey is XFTUQLBTOGKBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2/c1-3-6(5(2)9)4-7(8)10/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of 1-amino-3-ethylpentane-1,4-diol?
1-amino-3-ethylpentane-1,4-diol has a molecular weight of 147.22 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-ethylpentane-1,4-diol is sourced from PubChem (CID 57220298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).